کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5396762 | 1505764 | 2009 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Photoelectron and UV absorption spectroscopy for determination of electronic configurations of negative molecular ions: Chlorophenols
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Photoelectron and UV absorption spectroscopy for determination of electronic configurations of negative molecular ions: Chlorophenols Photoelectron and UV absorption spectroscopy for determination of electronic configurations of negative molecular ions: Chlorophenols](/preview/png/5396762.png)
چکیده انگلیسی
The photoelectron and UV absorption spectra of p-, m-, and o-chlorophenols in the gas phase have been obtained. On the basis of DFT B3LYP/6-311++G(d, p) calculations, the photoelectron bands have been assigned to occupied molecular orbitals. From the TDDFT B3LYP/6-311++G(d, p) calculation results, the UV absorption bands have been assigned to excited singlet states of the molecules under investigation. For each excited state a dominant transition was found. It has been shown that the energies of these singlet transitions correlate with the energy differences between the ground-state molecular orbitals participating in them. Using the UV spectra interpretation, the electronic states of molecular anions detected earlier for the same compounds by means of the resonant electron capture mass-spectrometry have been determined.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 171, Issues 1â3, April 2009, Pages 37-46
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 171, Issues 1â3, April 2009, Pages 37-46
نویسندگان
E.E. Tseplin, S.N. Tseplina, G.M. Tuimedov, O.G. Khvostenko,